3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide

• ChemBase ID: 528230
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N12[C@@H]([C@H](CCC(=O)N[C@H](Cc3ccccc3)CO)CCC1)CCCC2
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H32N2O2/c24-16-19(15-17-7-2-1-3-8-17)22-21(25)12-11-18-9-6-14-23-13-5-4-10-20(18)23/h1-3,7-8,18-20,24H,4-6,9-16H2,(H,22,25)/t18-,19+,20+/m0/s1
• InChIKey: JSOHCUDDAOGWKN-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
• Synonyms: N-[(1R)-1-benzyl-2-hydroxyethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.031777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.72372943
• LogD (pH = 7.4): 0.48349023
• Log P: 2.68407
• Molar Refractivity: 101.3303 cm^3
• Polarizability: 39.853256 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.21
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7